methyl 1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxylate

• ChemBase编号: 121297
• 分子式: C9H14N2O2
• 平均质量: 182.21966
• 单一同位素质量: 182.1055277
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C9H14N2O2/c1-6(2)7-5-8(9(12)13-4)11(3)10-7/h5-6H,1-4H3
• InChIKey: DDMYKWUXXMPUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxylate
• IUPAC传统名: methyl 5-isopropyl-2-methylpyrazole-3-carboxylate
• 别名: methyl 3-isopropyl-1-methyl-1H-pyrazole-5-carboxylate

登记号

• PubChem SID: 162215650
• PubChem CID: 25248219

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6994461
• LogD (pH = 7.4): 1.6994759
• Log P: 1.6994762
• 摩尔折射率: 60.6571 cm^3
• 极化性: 18.796463 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true